4-cyclopropylheptadecanoic acid

C20H38O2 — CID 68637833

IUPAC4-cyclopropylheptadecanoic acid
SMILESCCCCCCCCCCCCCC(CCC(=O)O)C1CC1
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(19-14-15-19)16-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)
InChIKeyBZIVVDSWTGJFQK-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.58
Rot. Bonds16

About 4-cyclopropylheptadecanoic acid

4-cyclopropylheptadecanoic acid (PubChem CID 68637833) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 4-cyclopropylheptadecanoic acid.

Molecular Properties

Compound Name4-cyclopropylheptadecanoic acid
PubChem CID68637833
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name4-cyclopropylheptadecanoic acid
SMILESCCCCCCCCCCCCCC(CCC(=O)O)C1CC1
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(19-14-15-19)16-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)
InChIKeyBZIVVDSWTGJFQK-UHFFFAOYSA-N
XLogP6.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropylnonanoic acid
CID 139682006
2-cyclopropylhexadecanoic acid
CID 67041212
5-[2-cyclopropyltetradecyl(2-hydroxytetradecyl)amino]pentanoic acid
CID 176659192
(7R,8R)-7,8-dichlorohexadecanoic acid
CID 98055141
hexadecan-8-ylcyclohexane
CID 91510029
4-decyl-11-pentylnonadecanoic acid
CID 57279723
4-hydroxyhexadecanoic acid
CID 5282904
4-aminoicosanoic acid
CID 57269724
4-aminooctadecanoic acid
CID 154390224
4-methyltetradecanoic acid
CID 23454322
2-heptylpentanedioic acid
CID 18353896
4,8,12-trimethylnonadecanoic acid
CID 141295751

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylheptadecanoic acid?
The IUPAC name of 4-cyclopropylheptadecanoic acid (CID 68637833) is 4-cyclopropylheptadecanoic acid.
What is the SMILES notation for 4-cyclopropylheptadecanoic acid?
The canonical SMILES for 4-cyclopropylheptadecanoic acid is CCCCCCCCCCCCCC(CCC(=O)O)C1CC1.
What is the InChIKey of 4-cyclopropylheptadecanoic acid?
The InChIKey is BZIVVDSWTGJFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(19-14-15-19)16-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22).
What are the key properties of 4-cyclopropylheptadecanoic acid?
4-cyclopropylheptadecanoic acid has a molecular weight of 310.52 g/mol, XLogP of 6.58, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylheptadecanoic acid is sourced from PubChem (CID 68637833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).